Modeling an Interface Structure for Quantum Espresso: ZnO(10-10) & MoS2 Interface Modelling

Method

Step 1
I have taken CIF file (Primitive Cell) for both ZnO & MoS2 from materials cloud

Step 2
Both the CIF file was imported inside VESTA and MoS2 was put on ZnO (10-10) plane by giving the suitable (h, k, l) value (Click here to know how to find it)

Step 3
Now to find out suitable scaling

In the vertical direction, we have to match the P( perpendicular distance as shown in the fig below) with c of ZnO.

In Horizontal direction,

In the case of MoS2, the repeating structure is two red stars and the distance between them is found to be 2.42 Angstrom, which we need to match with 'a' of ZnO.

When we scale-up MoS2 we have to scale 9 times in horizontal direction instead of 7, since it will be insufficient to cut the MoS2 sheet later but since we are scaling ZnO to be 5 times so we can directly cut MoS2 matching  it with ZnO supercell as below

Now we have to cut MoS2 in such a way that it will be periodic at the boundary

Then we have to export it in .xyz format to get the coordinates of both with a common origin then we have to put those in .vesta file.

But if we just arbitrarily increase 'b', then we can get such error like

or our structure will break 

Such issues arise due to the wrong lattice vector, we can get the right lattice vector for our system with 'b' nearly equal to 115 by scaling up ZnO only to more number of layer

Then by putting in .vasp file we can get our final structure.